4-methoxy-1-(4-methylphenyl)sulfanyl-2-nitrobenzene

C14H13NO3S — CID 597864

IUPAC4-methoxy-1-(4-methylphenyl)sulfanyl-2-nitrobenzene
SMILESCOc1ccc(Sc2ccc(C)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H13NO3S/c1-10-3-6-12(7-4-10)19-14-8-5-11(18-2)9-13(14)15(16)17/h3-9H,1-2H3
InChIKeyLALMKMVZMZTJGB-UHFFFAOYSA-N
MW275.33 g/mol
LogP4.06
Rot. Bonds4

About 4-methoxy-1-(4-methylphenyl)sulfanyl-2-nitrobenzene

4-methoxy-1-(4-methylphenyl)sulfanyl-2-nitrobenzene (PubChem CID 597864) has the molecular formula C14H13NO3S and a molecular weight of 275.33 g/mol. Its IUPAC name is 4-methoxy-1-(4-methylphenyl)sulfanyl-2-nitrobenzene.

Molecular Properties

Compound Name4-methoxy-1-(4-methylphenyl)sulfanyl-2-nitrobenzene
PubChem CID597864
Molecular FormulaC14H13NO3S
Molecular Weight275.33 g/mol
Exact Mass275.06
IUPAC Name4-methoxy-1-(4-methylphenyl)sulfanyl-2-nitrobenzene
SMILESCOc1ccc(Sc2ccc(C)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H13NO3S/c1-10-3-6-12(7-4-10)19-14-8-5-11(18-2)9-13(14)15(16)17/h3-9H,1-2H3
InChIKeyLALMKMVZMZTJGB-UHFFFAOYSA-N
XLogP4.06
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Thiocyanic acid, 4-methoxy-2-nitrophenyl ester
CID 93325
Disulfide, bis(4-methoxy-2-nitrophenyl)
CID 84395
4-(4-Methoxyphenyl)sulfanyl-3,5-dinitrobenzonitrile
CID 44589250
Benzene, 1-[(4-methoxyphenyl)sulfonyl]-2-nitro-
CID 361292
2-(4-Methoxyphenyl)sulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene
CID 44589120
2-Nitrophenyl 4-methoxyphenyl sulfide
CID 361291
4-(4-Methoxy-phenylsulfanyl)-nitrobenzene
CID 12692632
Benzene, 4-methoxy-2-nitro-1-[(trifluoromethyl)thio]-
CID 68659369
1-Methoxy-4-methyl-2-(4-methylphenyl)sulfanyl-5-nitrobenzene
CID 2825432
1-Methoxy-4-[[(4-nitrophenyl)methyl]sulfonyl]benzene
CID 13704917
4-Methoxy-2-nitrobenzenethiol
CID 13721359
1,4-Dimethoxy-5-nitro-2-(p-tolylthio)benzene
CID 835682

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1-(4-methylphenyl)sulfanyl-2-nitrobenzene?
The IUPAC name of 4-methoxy-1-(4-methylphenyl)sulfanyl-2-nitrobenzene (CID 597864) is 4-methoxy-1-(4-methylphenyl)sulfanyl-2-nitrobenzene.
What is the SMILES notation for 4-methoxy-1-(4-methylphenyl)sulfanyl-2-nitrobenzene?
The canonical SMILES for 4-methoxy-1-(4-methylphenyl)sulfanyl-2-nitrobenzene is COc1ccc(Sc2ccc(C)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-methoxy-1-(4-methylphenyl)sulfanyl-2-nitrobenzene?
The InChIKey is LALMKMVZMZTJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3S/c1-10-3-6-12(7-4-10)19-14-8-5-11(18-2)9-13(14)15(16)17/h3-9H,1-2H3.
What are the key properties of 4-methoxy-1-(4-methylphenyl)sulfanyl-2-nitrobenzene?
4-methoxy-1-(4-methylphenyl)sulfanyl-2-nitrobenzene has a molecular weight of 275.33 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-(4-methylphenyl)sulfanyl-2-nitrobenzene is sourced from PubChem (CID 597864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).